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trans-Feruloyl stigmastanol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 18457271-73d3-4490-a780-501964438190
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (E,6S,9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-propan-2-yldec-1-en-3-one
SMILES (Canonical) CC(C)C(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)CC(C(=O)C=CC5=CC(=C(C=C5)O)OC)O
SMILES (Isomeric) C[C@H](CC[C@@H](CC(C(=O)/C=C/C1=CC(=C(C=C1)O)OC)O)C(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCCC5)C)C
InChI InChI=1S/C39H60O4/c1-25(2)28(24-36(42)34(40)18-11-27-12-19-35(41)37(23-27)43-6)13-10-26(3)31-16-17-32-30-15-14-29-9-7-8-21-38(29,4)33(30)20-22-39(31,32)5/h11-12,18-19,23,25-26,28-33,36,41-42H,7-10,13-17,20-22,24H2,1-6H3/b18-11+/t26-,28+,29?,30+,31-,32+,33+,36?,38+,39-/m1/s1
InChI Key WMAKRJDWSGWHCN-HBACRJDKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H60O4
Molecular Weight 592.90 g/mol
Exact Mass 592.44916039 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 12.00
Atomic LogP (AlogP) 9.47
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of trans-Feruloyl stigmastanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.8164 81.64%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8302 83.02%
OATP2B1 inhibitior - 0.5621 56.21%
OATP1B1 inhibitior + 0.8366 83.66%
OATP1B3 inhibitior + 0.8674 86.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9674 96.74%
P-glycoprotein inhibitior + 0.7095 70.95%
P-glycoprotein substrate + 0.6052 60.52%
CYP3A4 substrate + 0.7287 72.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7998 79.98%
CYP3A4 inhibition - 0.5930 59.30%
CYP2C9 inhibition - 0.7238 72.38%
CYP2C19 inhibition - 0.6843 68.43%
CYP2D6 inhibition - 0.8969 89.69%
CYP1A2 inhibition + 0.6264 62.64%
CYP2C8 inhibition + 0.6828 68.28%
CYP inhibitory promiscuity - 0.6601 66.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6629 66.29%
Eye corrosion - 0.9947 99.47%
Eye irritation - 0.9390 93.90%
Skin irritation - 0.5456 54.56%
Skin corrosion - 0.9603 96.03%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6947 69.47%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6682 66.82%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9856 98.56%
Acute Oral Toxicity (c) III 0.4630 46.30%
Estrogen receptor binding + 0.7576 75.76%
Androgen receptor binding + 0.8667 86.67%
Thyroid receptor binding - 0.5149 51.49%
Glucocorticoid receptor binding + 0.6780 67.80%
Aromatase binding + 0.6020 60.20%
PPAR gamma + 0.6818 68.18%
Honey bee toxicity - 0.7432 74.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9955 99.55%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 97.14% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.64% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.80% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.79% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.67% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.69% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.56% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.42% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.86% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.34% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.66% 100.00%
CHEMBL4208 P20618 Proteasome component C5 85.37% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.33% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.07% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.95% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.78% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.61% 90.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.39% 92.88%
CHEMBL4581 P52732 Kinesin-like protein 1 83.99% 93.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.09% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.98% 92.94%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.76% 85.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.62% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.33% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Coix lacryma-jobi

Cross-Links

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PubChem 129847783
LOTUS LTS0202151
wikiData Q105308415